Molecule card · MolClass #14336

3187302

3187302: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14336
InChIKey: QRQMXTNYJBPVHA-UHFFFAOYSA-N
Canonical SMILES: CN1C(=O)C3C(C1(=O))C7C=C(c2ccc(CO)cc2)C3C(C4CC4)N7(Cc6c(c5ccccc5s6)Cl)
Standard InChI: InChI=1S/C29H27ClN2O3S/c1-31-28(34)24-20-12-19(16-8-6-15(14-33)7-9-16)23(25(24)29(31)35)27(17-10-11-17)32(20)13-22-26(30)18-4-2-3-5-21(18)36-22/h2-9,12,17,20,23-25,27,33H,10-11,13-14H2,1H3
Stored Murcko scaffold: [N]1[CH]C2C3C=C(c4ccccc4)C(C2[CH]1)C(N3Cc5sc6ccccc6c5)C7CC7

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.056 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.292; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3187302